[4-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-(3-nitrophenyl)methanone

C20H20N4O3S — CID 31422853

IUPAC[4-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-(3-nitrophenyl)methanone
SMILESC[C@@H](c1nc2ccccc2s1)N1CCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C20H20N4O3S/c1-14(19-21-17-7-2-3-8-18(17)28-19)22-9-11-23(12-10-22)20(25)15-5-4-6-16(13-15)24(26)27/h2-8,13-14H,9-12H2,1H3/t14-/m0/s1
InChIKeyZKUWWRKOYOAIEJ-AWEZNQCLSA-N
MW396.47 g/mol
LogP3.72
Rot. Bonds4

About [4-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-(3-nitrophenyl)methanone

[4-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-(3-nitrophenyl)methanone (PubChem CID 31422853) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is [4-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-(3-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-(3-nitrophenyl)methanone
PubChem CID31422853
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC Name[4-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-(3-nitrophenyl)methanone
SMILESC[C@@H](c1nc2ccccc2s1)N1CCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C20H20N4O3S/c1-14(19-21-17-7-2-3-8-18(17)28-19)22-9-11-23(12-10-22)20(25)15-5-4-6-16(13-15)24(26)27/h2-8,13-14H,9-12H2,1H3/t14-/m0/s1
InChIKeyZKUWWRKOYOAIEJ-AWEZNQCLSA-N
XLogP3.72
TPSA79.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-(3-nitrophenyl)methanone
CID 31422852
1-[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]ethanone
CID 47110924
5-[4-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]piperazine-1-carbonyl]-2-chloro-N-methylbenzenesulfonamide
CID 39966504
2-[1-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]ethyl]-1,3-benzothiazole
CID 46827972
[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-[1-(4-fluorobenzoyl)piperidin-4-yl]methanone
CID 46612618
5-[4-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]piperazine-1-carbonyl]-2-(3-methoxypropyl)isoindole-1,3-dione
CID 39966505
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(3-nitrophenyl)methanone
CID 51143361
[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methanone
CID 42887209
[4-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-(1-methyl-4-pyrrolidin-1-ylsulfonylpyrrol-2-yl)methanone
CID 39445111
4-(3-nitrobenzoyl)piperazine-1-carbaldehyde
CID 774429
[4-[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 95590599
[4-[1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 56810069

Frequently Asked Questions

What is the IUPAC name of [4-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-(3-nitrophenyl)methanone?
The IUPAC name of [4-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-(3-nitrophenyl)methanone (CID 31422853) is [4-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-(3-nitrophenyl)methanone.
What is the SMILES notation for [4-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-(3-nitrophenyl)methanone?
The canonical SMILES for [4-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-(3-nitrophenyl)methanone is C[C@@H](c1nc2ccccc2s1)N1CCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of [4-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-(3-nitrophenyl)methanone?
The InChIKey is ZKUWWRKOYOAIEJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H20N4O3S/c1-14(19-21-17-7-2-3-8-18(17)28-19)22-9-11-23(12-10-22)20(25)15-5-4-6-16(13-15)24(26)27/h2-8,13-14H,9-12H2,1H3/t14-/m0/s1.
What are the key properties of [4-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-(3-nitrophenyl)methanone?
[4-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-(3-nitrophenyl)methanone has a molecular weight of 396.47 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]piperazin-1-yl]-(3-nitrophenyl)methanone is sourced from PubChem (CID 31422853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).